3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one

C13H22O3 — CID 13029105

IUPAC3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one
SMILESO=C1CCCCC(CCCC2OCCO2)C1
InChIInChI=1S/C13H22O3/c14-12-6-2-1-4-11(10-12)5-3-7-13-15-8-9-16-13/h11,13H,1-10H2
InChIKeyKPBRLHZBHHTAQS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one

3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one (PubChem CID 13029105) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one
PubChem CID13029105
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one
SMILESO=C1CCCCC(CCCC2OCCO2)C1
InChIInChI=1S/C13H22O3/c14-12-6-2-1-4-11(10-12)5-3-7-13-15-8-9-16-13/h11,13H,1-10H2
InChIKeyKPBRLHZBHHTAQS-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
9-(2-Oxopropyl)-1,4-dioxaspiro[4.6]undecan-8-one
CID 135041201
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 12452563
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one
CID 71681758
5-Methyl-1-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895385
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 10241484
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclooctan-1-one
CID 11138843
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohexanone
CID 12617809

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one?
The IUPAC name of 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one (CID 13029105) is 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one.
What is the SMILES notation for 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one?
The canonical SMILES for 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one is O=C1CCCCC(CCCC2OCCO2)C1.
What is the InChIKey of 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one?
The InChIKey is KPBRLHZBHHTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c14-12-6-2-1-4-11(10-12)5-3-7-13-15-8-9-16-13/h11,13H,1-10H2.
What are the key properties of 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one?
3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxolan-2-yl)propyl]cycloheptan-1-one is sourced from PubChem (CID 13029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).